
 CHEMBL3262881

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.4008   -1.2371    0.7553 C   0  0  0  0  0
    1.6701   -0.0136    1.4297 O   0  0  0  0  0
    2.3469    0.9422    0.7236 C   0  0  0  0  0
    2.8010    0.8224   -0.5888 C   0  0  0  0  0
    3.4824    1.8824   -1.1974 C   0  0  0  0  0
    3.7326    3.0711   -0.5015 C   0  0  0  0  0
    3.2574    3.1926    0.8087 C   0  0  0  0  0
    2.5762    2.1325    1.4160 C   0  0  0  0  0
    4.4120    4.2117   -1.1270 C   0  0  0  0  0
    5.4229    4.0869   -2.0008 C   0  0  0  0  0
    5.9914    5.2999   -2.6381 C   0  0  0  0  0
    5.2885    6.2944   -2.8061 O   0  0  0  0  0
    7.3160    5.2227   -3.0617 N   0  0  0  0  0
    8.3115    4.3574   -2.3924 C   0  0  0  0  0
    9.6191    4.1965   -3.1943 C   0  0  0  0  0
   10.1005    5.5006   -3.6473 N   0  0  0  0  0
    9.1254    6.2015   -4.4797 C   0  0  0  0  0
    7.8481    6.4546   -3.6751 C   0  0  0  0  0
   11.0615    6.2581   -2.9882 C   0  0  0  0  0
   11.1413    7.4791   -3.1478 O   0  0  0  0  0
   12.0470    5.5523   -2.0704 C   0  0  0  0  0
   13.0271    4.6369   -2.7688 C   0  0  0  0  0
   13.4434    4.8619   -4.0895 C   0  0  0  0  0
   14.3732    4.0161   -4.6964 C   0  0  0  0  0
   14.9165    2.9499   -3.9853 C   0  0  0  0  0
   14.5346    2.7311   -2.6638 C   0  0  0  0  0
   13.5989    3.5716   -2.0569 C   0  0  0  0  0
    0.8574   -1.8876    1.4466 H   0  0  0  0  0
    2.3294   -1.7472    0.4781 H   0  0  0  0  0
    0.7627   -1.0736   -0.1195 H   0  0  0  0  0
    2.6342   -0.0761   -1.1731 H   0  0  0  0  0
    3.7972    1.7690   -2.2312 H   0  0  0  0  0
    3.4136    4.1098    1.3732 H   0  0  0  0  0
    2.2164    2.2390    2.4366 H   0  0  0  0  0
    4.0505    5.2002   -0.8441 H   0  0  0  0  0
    5.8019    3.1257   -2.3130 H   0  0  0  0  0
    7.8969    3.3663   -2.1939 H   0  0  0  0  0
    8.5258    4.8232   -1.4231 H   0  0  0  0  0
   10.3620    3.6696   -2.5925 H   0  0  0  0  0
    9.4338    3.5908   -4.0900 H   0  0  0  0  0
    9.5312    7.1433   -4.8603 H   0  0  0  0  0
    8.9104    5.5614   -5.3444 H   0  0  0  0  0
    8.0434    7.1601   -2.8594 H   0  0  0  0  0
    7.0885    6.8987   -4.3285 H   0  0  0  0  0
   11.4822    5.0170   -1.2990 H   0  0  0  0  0
   12.6240    6.3247   -1.5461 H   0  0  0  0  0
   13.0528    5.7005   -4.6636 H   0  0  0  0  0
   14.6793    4.1985   -5.7242 H   0  0  0  0  0
   15.6460    2.2981   -4.4570 H   0  0  0  0  0
   14.9722    1.9106   -2.1020 H   0  0  0  0  0
   13.3258    3.3935   -1.0189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262881

>  <PubChem CID>
86579937

>  <Formula>
C22H24N2O3

>  <Molecular Weight>
364.445000

>  <IUPAC Name>
(E)-3-(4-methoxyphenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)C=CC(=O)N2CCN(CC2)C(=O)CC3=CC=CC=C3

>  <Isomeric SMILES>
COC1=CC=C(C=C1)/C=C/C(=O)N2CCN(CC2)C(=O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H24N2O3/c1-27-20-10-7-18(8-11-20)9-12-21(25)23-13-15-24(16-14-23)22(26)17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3/b12-9+

>  <InChI Key>
ATIPICKETVGRGE-FMIVXFBMSA-N

